Wall clock time and date at job start Wed Jan 15 2020 14:12:13 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= 0 * AM1 - THE AM1 HAMILTONIAN TO BE USED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 C 2 2 C 1.47202 * 1 3 3 C 1.17393 * 179.97438 * 2 1 4 4 C 1.47202 * 179.97438 * 250.54792 * 3 2 1 5 5 C 1.53002 * 109.47280 * 52.58710 * 4 3 2 6 6 N 1.46902 * 109.46794 * 65.00396 * 5 4 3 7 7 H 1.00901 * 109.47186 * 64.99675 * 6 5 4 8 8 H 1.00902 * 109.46701 * 304.99664 * 6 5 4 9 9 C 1.46901 * 109.46784 * 185.00127 * 6 5 4 10 10 C 1.50701 * 109.46921 * 179.97438 * 9 6 5 11 11 C 1.37888 * 119.92606 * 104.72226 * 10 9 6 12 12 C 1.39680 * 119.85368 * 179.76923 * 11 10 9 13 13 C 1.43200 * 120.13930 * 180.23322 * 12 11 10 14 14 N 9.97910 * 120.87227 * 351.31345 * 2 1 3 15 15 C 1.39636 * 119.71987 * 0.53265 * 12 11 10 16 16 C 1.37932 * 119.85424 * 359.72034 * 15 12 11 17 17 C 1.38452 * 120.14065 * 0.02562 * 16 15 12 18 18 Br 1.89099 * 119.85365 * 180.02562 * 17 16 15 19 19 C 1.50698 * 109.47135 * 184.99999 * 5 4 3 20 20 O 1.21925 * 120.00471 * 270.00315 * 19 5 4 21 21 O 1.21925 * 120.00199 * 90.00096 * 19 5 4 22 22 H 1.09001 * 109.46891 * 236.86251 * 1 2 3 23 23 H 1.09001 * 109.47212 * 356.85800 * 1 2 3 24 24 H 1.08994 * 109.47482 * 116.86492 * 1 2 3 25 25 H 1.09007 * 109.47036 * 292.58634 * 4 3 2 26 26 H 1.09004 * 109.47559 * 172.59410 * 4 3 2 27 27 H 1.09000 * 109.46863 * 305.00120 * 5 4 3 28 28 H 1.09002 * 109.47401 * 59.99682 * 9 6 5 29 29 H 1.09001 * 109.46874 * 299.99694 * 9 6 5 30 30 H 1.08001 * 120.07561 * 0.02562 * 11 10 9 31 31 H 1.07997 * 120.07277 * 179.70583 * 15 12 11 32 32 H 1.08000 * 119.92572 * 179.97438 * 16 15 12 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.4720 0.0000 0.0000 3 6 2.6459 0.0005 0.0000 4 6 4.1180 0.0014 0.0006 5 6 4.6290 -0.8747 -1.1449 6 7 4.2406 -0.2768 -2.4293 7 1 4.7081 0.6101 -2.5425 8 1 3.2418 -0.1351 -2.4459 9 6 4.6258 -1.1768 -3.5247 10 6 4.2268 -0.5638 -4.8423 11 6 5.1860 -0.0019 -5.6581 12 6 4.8152 0.5615 -6.8813 13 6 5.8070 1.1422 -7.7356 14 7 6.5926 -8.4669 1.2936 15 6 3.4725 0.5618 -7.2646 16 6 2.5221 0.0012 -6.4370 17 6 2.8969 -0.5604 -5.2283 18 35 1.5872 -1.3273 -4.1003 19 6 6.1309 -0.9732 -1.0704 20 8 6.8251 -0.1589 -1.6549 21 8 6.6520 -1.8673 -0.4257 22 1 -0.3633 -0.5618 0.8605 23 1 -0.3634 1.0261 0.0563 24 1 -0.3634 -0.4644 -0.9167 25 1 4.4811 -0.3931 0.9497 26 1 4.4808 1.0207 -0.1317 27 1 4.1949 -1.8711 -1.0618 28 1 4.1208 -2.1350 -3.4023 29 1 5.7049 -1.3299 -3.5066 30 1 6.2223 -0.0012 -5.3540 31 1 3.1788 1.0001 -8.2069 32 1 1.4832 0.0011 -6.7322 RHF calculation, no. of doubly occupied orbitals= 49 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Br: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE ALL CONVERGERS ARE NOW FORCED ON SHIFT=1000, PULAY ON, CAMP-KING ON AND ITERATION COUNTER RESET